2013
Malavasi, G.; Pedone, A.; Menziani, M. C. The study of the structural role of gallium and aluminium in 45S5 Bioactive glasses by Molecular Dynamics Simulations. J. Phys. Chem. B, 2013, 117, 4142-4150. DOI: 10.1021/jp400721
Berardo, E.; Pedone, A.; Ugliengo, P.; Corno, M. DFT modeling of 45S5 and 77S soda-lime phospho-silicate glass surfaces: clues on different bioactivity mechanism. Langmuir, 2013, 29, 5749-5759. DOI: 10.1021/la304795w
Charpentier, T.; Menziani, M. C.; Pedone, A. Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses. RSC Advances. 2013, 3 (27), 10550 - 10578 DOI: 10.1039/C3RA40627J
Pedone, A.; Gambuzzi, E.; Barone, V.; Bonacchi, S.; Genovese, D.; Rampazzo, E.; Prodi, L.; Montalti, M. Undestanding the photophysical properties of coumarin-based Pluronic-Silica (PLUS) silica nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations. Phys. Chem. Chem. Phys., 2013, 15, 12360-12372 DOI: 10.1039/C3CP51943K
Malavasi, G.; Menabue, L.; Menziani, M. C.; Pedone, A.; Salinas, A.; Vallè-Regi, M. The bioactivity of SiO2–CaO and SiO2–CaO–P2O5 glasses explained by molecular dynamic simulations. J. Sol-Gel Sci. Technol.2013, 67, 208-219. DOI 10.1007/s10971-011-2453-4
Pedone, A. The Role of the Solvent on Charge Transfer in 7-aminocoumarin dyes: new hints from TD-CAM-B3LYP and State Specific PCM calculations. Journal of Chemical Theory and Computation. 2013, 9, 4087-4096 DOI: 10.1021/ct4004349
Ferrara, C.; Tealdi, C.; Pedone, A.; Menziani, M. C.; Rossini, A. J.; Pintacuda, G.; Mustarelli, P. Local versus average structure in LaSrAl3O7: a NMR and DFT investigation. J. Phys. Chem. C 2013, 117 (45), pp 23451–23458 DOI: 10.1021/jp403022j